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2014 | 12 | 1 | 90-97
Tytuł artykułu

Fullerenes patched by flowers with octagonal core

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
The aromatic character of three different flowers of general formula [n:(p i,p j)n/2], namely [8:(5,7)4], [8:(6,6)4] and [8:(5,6)4], has been evaluated by means of geometric (HOMA index), energetic (heats of formation) and magnetic criteria (NICS index, exaltation of magnetic susceptibility). Also, the reactivity descriptors within the DFT approach -absolute hardness, electrophilicity, Fukui functions - have been computed. All the different methods used for estimating the aromaticity led to a unitary conclusion. Two fullerene structures, patched by the most stable 8-Sumanene flower, have been designed and evaluated by means of ab initio computations [...]
Słowa kluczowe
Wydawca

Czasopismo
Rocznik
Tom
12
Numer
1
Strony
90-97
Opis fizyczny
Daty
wydano
2014-01-01
online
2013-10-27
Twórcy
autor
  • University of Medicine and Pharmacy “Victor Babeş” Timisoara, Faculty of Pharmacy, Eftimie Murgu Square 2, 300041, Timişoara, Romania
  • Faculty of Industrial Chemistry and Environmental Engineering, University “POLITEHNICA” of Timisoara, 300006, Timisoara, Romania
  • Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028, Cluj, Romania, diudea@gmail.com
  • Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, 85-950, Bydgoszcz, Poland
  • Institute of Physics, University of Szczecin, Szczecin, Poland
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0358-5
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